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CHEMDIV-ZINC03658665

 MMsINC code: MMs00915529
Type: Neutral
Formula: C22H18FN3O2S
SMILES:   S(C(C(OC)=O)C)c1ncnc2n(cc(c12)-c1ccccc1)-c1ccc(F)cc1
InChI:   InChI=1/C22H18FN3O2S/c1-14(22(27)28-2)29-21-19-18(15-6-4-3-5-7-15)12-26(20(19)24-13-25-21)17-10-8-16(23)9-11-17/h3-14H,1-2H3/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.469 g/mol  logS: -8.32197  SlogP: 4.8802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542864  Sterimol/B1: 2.33739  Sterimol/B2: 3.18219  Sterimol/B3: 4.44223
  Sterimol/B4: 9.14094  Sterimol/L: 18.8472 
 
 Surface and Volume Properties
  Accessible surface: 659.493  Positive charged surface: 404.076  Negative charged surface: 250.073  Volume: 370.125
  Hydrophobic surface: 546.055  Hydrophilic surface: 113.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.